tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C22H23F4N5O3 — CID 122514881

IUPACtert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2C1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C22H23F4N5O3/c1-21(2,3)34-20(33)31-10-12-4-14(12)17(31)18(32)28-6-11-5-16(27-9-15(11)23)13-7-29-19(30-8-13)22(24,25)26/h5,7-9,12,14,17H,4,6,10H2,1-3H3,(H,28,32)
InChIKeyATCZLSZJQJYZQD-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 122514881) has the molecular formula C22H23F4N5O3 and a molecular weight of 481.45 g/mol. Its IUPAC name is tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID122514881
Molecular FormulaC22H23F4N5O3
Molecular Weight481.45 g/mol
Exact Mass481.17
IUPAC Nametert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2C1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C22H23F4N5O3/c1-21(2,3)34-20(33)31-10-12-4-14(12)17(31)18(32)28-6-11-5-16(27-9-15(11)23)13-7-29-19(30-8-13)22(24,25)26/h5,7-9,12,14,17H,4,6,10H2,1-3H3,(H,28,32)
InChIKeyATCZLSZJQJYZQD-UHFFFAOYSA-N
XLogP3.57
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 122514881) is tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2C1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.
What is the InChIKey of tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ATCZLSZJQJYZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O3/c1-21(2,3)34-20(33)31-10-12-4-14(12)17(31)18(32)28-6-11-5-16(27-9-15(11)23)13-7-29-19(30-8-13)22(24,25)26/h5,7-9,12,14,17H,4,6,10H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 481.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 122514881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).